(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

C20H16Cl2F2O4 — CID 73356009

IUPAC(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2F)O1
InChIInChI=1S/C20H16Cl2F2O4/c21-12-5-17(22)16(4-3-15-8-14(25)9-20(26)28-15)19(6-12)27-10-11-1-2-13(23)7-18(11)24/h1-7,14-15,25H,8-10H2/b4-3+/t14-,15-/m1/s1
InChIKeyMPJXGJJRCNOWNK-LRPXVYOUSA-N
MW429.25 g/mol
LogP4.93
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73356009) has the molecular formula C20H16Cl2F2O4 and a molecular weight of 429.25 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73356009
Molecular FormulaC20H16Cl2F2O4
Molecular Weight429.25 g/mol
Exact Mass428.04
IUPAC Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2F)O1
InChIInChI=1S/C20H16Cl2F2O4/c21-12-5-17(22)16(4-3-15-8-14(25)9-20(26)28-15)19(6-12)27-10-11-1-2-13(23)7-18(11)24/h1-7,14-15,25H,8-10H2/b4-3+/t14-,15-/m1/s1
InChIKeyMPJXGJJRCNOWNK-LRPXVYOUSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73356009) is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2F)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is MPJXGJJRCNOWNK-LRPXVYOUSA-N. The full InChI is InChI=1S/C20H16Cl2F2O4/c21-12-5-17(22)16(4-3-15-8-14(25)9-20(26)28-15)19(6-12)27-10-11-1-2-13(23)7-18(11)24/h1-7,14-15,25H,8-10H2/b4-3+/t14-,15-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 429.25 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,4-difluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73356009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).